============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 1 1.040 -14.486 1.984 -0.567 -99.200 -91.000 TRP6 1 1.020 -16.067 1.413 1.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ih9A9 TRP 2 H -0.61 0.14 0.12 -0.55 7.97 7.07 1ih9A9 TRP 2 HA 0.00 0.03 0.21 -0.75 4.62 4.11 1ih9A9 TRP 2 HB2 0.00 -0.00 -0.03 -0.04 3.23 3.16 1ih9A9 TRP 2 HB3 0.00 0.04 0.02 -0.04 3.23 3.24 1ih9A9 TRP 2 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1ih9A9 TRP 2 HE1 0.00 0.02 0.02 -0.04 10.20 10.19 1ih9A9 TRP 2 HE3 0.00 -0.04 0.03 -0.04 7.59 7.54 1ih9A9 TRP 2 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 1ih9A9 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1ih9A9 TRP 2 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1ih9A9 ILE 3 H 0.19 0.10 0.10 -0.55 8.25 8.10 1ih9A9 ILE 3 HA 0.10 0.16 0.74 -0.75 4.18 4.42 1ih9A9 ILE 3 HB 0.14 0.02 0.10 -0.04 1.89 2.11 1ih9A9 ILE 3 HG12 0.04 0.02 -0.05 -0.04 1.49 1.46 1ih9A9 ILE 3 HG13 0.05 0.00 0.06 -0.04 1.21 1.29 1ih9A9 ILE 3 HG23 0.06 0.01 0.00 -0.04 0.93 0.96 1ih9A9 ILE 3 HD13 0.06 0.01 -0.00 -0.04 0.88 0.90 1ih9A9 GLN 4 H -0.00 0.07 -0.14 -0.55 8.47 7.85 1ih9A9 GLN 4 HA -0.00 0.14 0.47 -0.75 4.36 4.21 1ih9A9 GLN 4 HB2 -0.04 -0.00 0.08 -0.04 2.15 2.14 1ih9A9 GLN 4 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1ih9A9 GLN 4 HG2 -0.02 0.03 0.05 -0.04 2.40 2.41 1ih9A9 GLN 4 HG3 -0.02 0.01 0.08 -0.04 2.39 2.43 1ih9A9 GLN 4 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 1ih9A9 GLN 4 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 1ih9A9 ILE 6 H 0.06 0.37 -0.03 -0.55 8.25 8.10 1ih9A9 ILE 6 HA 0.03 -0.07 0.28 -0.75 4.18 3.67 1ih9A9 ILE 6 HB 0.06 0.09 0.15 -0.04 1.89 2.15 1ih9A9 ILE 6 HG12 0.03 -0.01 0.06 -0.04 1.49 1.53 1ih9A9 ILE 6 HG13 0.03 -0.02 0.08 -0.04 1.21 1.27 1ih9A9 ILE 6 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 1ih9A9 ILE 6 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 1ih9A9 THR 7 H 0.03 0.27 -1.40 -0.55 8.28 6.63 1ih9A9 THR 7 HA 0.02 0.11 0.53 -0.75 4.39 4.28 1ih9A9 THR 7 HB 0.01 0.06 0.16 -0.04 4.32 4.51 1ih9A9 THR 7 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1ih9A9 LEU 9 H 0.01 0.14 -0.13 -0.55 8.37 7.84 1ih9A9 LEU 9 HA 0.01 -0.04 0.06 -0.75 4.35 3.62 1ih9A9 LEU 9 HB2 0.02 0.02 0.00 -0.04 1.64 1.64 1ih9A9 LEU 9 HB3 0.01 -0.01 0.03 -0.04 1.64 1.64 1ih9A9 LEU 9 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 1ih9A9 LEU 9 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1ih9A9 LEU 9 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1ih9A9 GLN 12 H 0.01 0.15 0.07 -0.55 8.47 8.14 1ih9A9 GLN 12 HA 0.00 -0.03 0.16 -0.75 4.36 3.73 1ih9A9 GLN 12 HB2 0.01 0.05 -0.59 -0.04 2.15 1.57 1ih9A9 GLN 12 HB3 0.01 -0.04 -0.15 -0.04 2.02 1.79 1ih9A9 GLN 12 HG2 0.00 -0.01 -0.06 -0.04 2.40 2.29 1ih9A9 GLN 12 HG3 0.01 0.01 -0.07 -0.04 2.39 2.29 1ih9A9 GLN 12 HE21 0.01 0.03 -0.05 -0.04 6.97 6.91 1ih9A9 GLN 12 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1ih9A9 PRO 16 HA 0.00 -0.02 0.09 -0.51 4.44 4.01 1ih9A9 PRO 16 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 1ih9A9 PRO 16 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1ih9A9 PRO 16 HG2 0.00 -0.01 -0.47 -0.04 2.03 1.51 1ih9A9 PRO 16 HG3 0.00 0.07 0.72 -0.04 2.03 2.78 1ih9A9 PRO 16 HD2 0.00 -0.07 0.44 -0.04 3.68 4.01 1ih9A9 PRO 16 HD3 0.00 -0.03 -2.90 -0.04 3.65 0.68